CID 497475

(4s)-4-{n-[(1s)-1-(n-{(1s)-1-[n-((1s)-1-{[(5s,1r)-8-ethyl-6-(methylsulfonyl)-7-oxo-2,6-diazabicyclo[3.3.0]oct-2-yl]oxycarbonyl}-2-methylpropyl)carbamoyl]-2-methylpropyl}carbamoyl)-2-carboxyethyl]carbamoyl}-4-(acetylamino)butanoic acid

Structural Information

Molecular Formula
C30H48N6O13S
SMILES
CCC1[C@@H]2[C@H](CCN2OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C30H48N6O13S/c1-8-17-25-20(36(29(17)45)50(7,47)48)11-12-35(25)49-30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/t17?,18-,19-,20-,23-,24-,25+/m0/s1
InChIKey
AZEVYZNOJJEDBV-JOQGKIAXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3aS,6aR)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-acetamido-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.3 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.30728 238.8
[M+Na]+ 755.28922 237.9
[M-H]- 731.29272 242.1
[M+NH4]+ 750.33382 240.9
[M+K]+ 771.26316 235.1
[M+H-H2O]+ 715.29726 220.2
[M+HCOO]- 777.29820 242.2
[M+CH3COO]- 791.31385 290.2
[M+Na-2H]- 753.27467 261.6
[M]+ 732.29945 267.9
[M]- 732.30055 267.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.